4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile

C28H30FN3O2 — CID 42867890

IUPAC4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C28H30FN3O2/c1-33-28-19-23(20-30)11-12-27(28)34-26(24-9-5-6-10-25(24)29)13-14-31-15-17-32(18-16-31)21-22-7-3-2-4-8-22/h2-12,19,26H,13-18,21H2,1H3
InChIKeyFFLPUOPUGMWTDD-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.03
Rot. Bonds9

About 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile

4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile (PubChem CID 42867890) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
PubChem CID42867890
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1F
InChIInChI=1S/C28H30FN3O2/c1-33-28-19-23(20-30)11-12-27(28)34-26(24-9-5-6-10-25(24)29)13-14-31-15-17-32(18-16-31)21-22-7-3-2-4-8-22/h2-12,19,26H,13-18,21H2,1H3
InChIKeyFFLPUOPUGMWTDD-UHFFFAOYSA-N
XLogP5.03
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(2-chlorophenyl)-3-(2,4-difluorophenoxy)propyl]piperazine
CID 42867725
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
4-[4-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(3,4-dimethoxyphenoxy)butyl]benzonitrile
CID 22235385
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55633946
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile (CID 42867890) is 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OC(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1F.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile?
The InChIKey is FFLPUOPUGMWTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-33-28-19-23(20-30)11-12-27(28)34-26(24-9-5-6-10-25(24)29)13-14-31-15-17-32(18-16-31)21-22-7-3-2-4-8-22/h2-12,19,26H,13-18,21H2,1H3.
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile?
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile has a molecular weight of 459.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 42867890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).